pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

C25H33ClN6O6S — CID 45275528

About pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (PubChem CID 45275528) has the molecular formula C25H33ClN6O6S and a molecular weight of 581.10 g/mol. Its IUPAC name is pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
• PubChem CID: 45275528
• Molecular Formula: C25H33ClN6O6S
• Molecular Weight: 581.10 g/mol
• Exact Mass: 580.19
• IUPAC Name: pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OCC1CCCN1.Cl
• InChI: InChI=1S/C25H32N6O6S.ClH/c1-25(2)18(22(34)37-13-15-9-6-10-26-15)31-20(33)17(21(31)38-25)28-19(32)16(14-7-4-3-5-8-14)29-24(36)30-12-11-27-23(30)35;/h3-5,7-8,15-18,21,26H,6,9-13H2,1-2H3,(H,27,35)(H,28,32)(H,29,36);1H/t15?,16-,17-,18+,21-;/m1./s1
• InChIKey: JJPHNRZWNMCONV-MDELCKGNSA-N
• XLogP: 0.73
• TPSA: 149.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.10
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The IUPAC name of pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (CID 45275528) is pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

What is the SMILES notation for pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The canonical SMILES for pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OCC1CCCN1.Cl.

What is the InChIKey of pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The InChIKey is JJPHNRZWNMCONV-MDELCKGNSA-N. The full InChI is InChI=1S/C25H32N6O6S.ClH/c1-25(2)18(22(34)37-13-15-9-6-10-26-15)31-20(33)17(21(31)38-25)28-19(32)16(14-7-4-3-5-8-14)29-24(36)30-12-11-27-23(30)35;/h3-5,7-8,15-18,21,26H,6,9-13H2,1-2H3,(H,27,35)(H,28,32)(H,29,36);1H/t15?,16-,17-,18+,21-;/m1./s1.

What are the key properties of pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride has a molecular weight of 581.10 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pyrrolidin-2-ylmethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 45275528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).